Information card for entry 7241649

Structure parameters

• Formula: C17 H17 N3 O5 S
• Calculated formula: C17 H17 N3 O5 S
• Title of publication: Direct Diels‒Alder reactions of furfural derivatives with maleimides
• Authors of publication: Cioc, Răzvan C.; Lutz, Martin; Pidko, Evgeny A.; Crockatt, Marc; van der Waal, Jan C.; Bruijnincx, Pieter C. A.
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 1
• Pages of publication: 367 - 373
• a: 7.1176 ± 0.0002 Å
• b: 16.5556 ± 0.0005 Å
• c: 14.6211 ± 0.0004 Å
• α: 90°
• β: 98.965 ± 0.001°
• γ: 90°
• Cell volume: 1701.85 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No